Molecule

ID:116395

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₄S
Molecular Mass
244.31548
Exact Mass
244.0782674
Charge
0
InChI
InChI=1S/C12H12N4S/c1-2-5-11-10(4-1)15-12(17-11)13-7-9-16-8-3-6-14-16/h1-6,8H,7,9H2,(H,13,15)
InChIKey
YBKIRQAYUJOEKX-UHFFFAOYSA-N
Canonic Smiles
C(Nc1nc2c(s1)cccc2)Cn1cccn1
Isomeric Smiles
c1(nc2c(s1)cccc2)NCCn1nccc1
Calculated Properties
JChem
Acid pKa
14.862844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4969752
LogD (pH = 7.4)
2.5000415
Log P
2.5000808
Molar Refractivity
79.7882
Polarizability
26.751476
Polar Surface Area
42.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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